CID 469149

Chembl22681

Structural Information

Molecular Formula
C14H8Cl3N3O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CN2C3=CC(=C(C=C3N=C2Cl)Cl)Cl
InChI
InChI=1S/C14H8Cl3N3O2/c15-10-5-12-13(6-11(10)16)19(14(17)18-12)7-8-2-1-3-9(4-8)20(21)22/h1-6H,7H2
InChIKey
UUUNUJKWUPNNIC-UHFFFAOYSA-N
Compound name
2,5,6-trichloro-1-[(3-nitrophenyl)methyl]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.9682 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.97548 178.0
[M+Na]+ 377.95742 188.8
[M-H]- 353.96092 181.2
[M+NH4]+ 373.00202 191.4
[M+K]+ 393.93136 178.2
[M+H-H2O]+ 337.96546 174.9
[M+HCOO]- 399.96640 186.4
[M+CH3COO]- 413.98205 204.9
[M+Na-2H]- 375.94287 181.7
[M]+ 354.96765 182.6
[M]- 354.96875 182.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.